6430754
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.4331   -0.7389   -1.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874    1.0847   -0.3496 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5333    0.4270   -0.2294 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8874   -0.3936   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    1.7971    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5687   -0.6427   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457    1.1173    1.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    1.2906    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9006   -0.1826    0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -1.3962   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835    0.2736    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0976    1.7594   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1163   -1.1344    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -1.2941    1.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677    0.8958    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4229   -2.8630   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6844    1.1818   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9328    1.8883    1.6686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2103    2.8301    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.6482   -0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6498   -0.6375   -1.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    1.8842    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7736    0.3954    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078    1.1988   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    2.3064    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    0.4563    1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332    0.3733    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607    1.2283   -2.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.7947   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561    1.7954   -2.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8579   -1.3146   -0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -1.8450    1.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -1.6789    1.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.9592    2.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279   -2.1778    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767    1.7533   -0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.5078    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.2508    1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3020   -3.4037   -0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -3.2854    0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241   -3.0651   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9322   -1.5403   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6430754

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
13 0.14
16 0.14
2 0.14
4 -0.28
42 0.4
6 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 4 8 10 11 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0062202200000006

>  <PUBCHEM_MMFF94_ENERGY>
49.3583

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18412262856497140130
11578080 2 17460850007543987172
11769659 78 17968090898046303090
12011746 2 18343022203107954813
12173636 292 18339358539748626405
12251169 10 18270121339227680115
12382932 28 18272090499944057115
12403814 3 18113051640655342733
12423570 1 18041858202859315837
12491281 212 13470690364435578658
12932764 1 18187080620729798688
13024252 1 15213019328209085381
13214271 11 17845930840053798712
13296908 3 18272087193251593274
13581323 91 18113058220439439693
14144814 61 18410572881403112362
15219456 202 18060142033288592526
15309172 13 18341616958333124923
15375462 189 18334294296717746938
15775835 57 18334296431158068314
16945 1 18411138026116359973
17804303 29 18342469178723818515
17844478 74 18334860510688187041
18186145 218 18340768131103900812
20281407 28 18260550034567820129
20361792 2 17459182040083149765
20510252 161 18201723924920128105
20871998 184 18334296444385842007
21501502 16 18197498643362964745
22721475 48 18339922739515814482
23388829 49 17191497322970996367
23402539 116 18201148958223348879
23419403 2 16477903139878744391
23463225 33 18408887338619966083
23493267 7 18271811190168732290
23559900 14 18272653403554833662
2748010 2 18200018663905455652
4175511 318 17458336395625152621
465052 167 17823441434078764891
568465 68 17346320452704799186
598444 67 18271249317903975151
81228 2 18265323083416810455
8809292 202 18342746199846083342
90316 7 18113617859152872333

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.71
2.24
1.2
3.31
0.86
0.18
0.57
-1.16
-1.16
0.18
0.06
-0.3
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.096

>  <PUBCHEM_SHAPE_VOLUME>
186.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
